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Modify spin_onehalf_triangle_heisenbergJ1J2_sqrpeps.h and corresponding tests #7

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Modify spin_onehalf_triangle_heisenbergJ1J2_sqrpeps.h and corresponding tests #7

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34 changes: 23 additions & 11 deletions .../qlpeps/algorithm/vmc_update/model_solvers/spin_onehalf_triangle_heisenbergJ1J2_sqrpeps.h
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Original file line number Diff line number Diff line change
Expand Up @@ -166,12 +166,12 @@ class SpinOneHalfTriJ1J2HeisenbergSqrPEPS : public ModelEnergySolver<SpinOneHalf
}

if (row + 1 < ly) {
// Triangular J1 diagonal (↘)
// Triangular J1 diagonal (↘) + J2 contribution on the same row window (left-up to right-down)
// + J2 contribution (↘ with sqrt(5) separation)
contractor.InitBTen2(tn, LEFT, row);
contractor.GrowFullBTen2(tn, RIGHT, row, 2, true);
auto psi2 = contractor.Trace(tn, {row, 0}, HORIZONTAL);
auto inv_psi2 = TenElemT(1.0) / psi2;
for (size_t col = 0; col + 1 < lx; ++col) {
//Calculate diagonal J1 energy contribution
const SiteIdx ld{row + 1, col};
const SiteIdx ru{row, col + 1};
TenElemT eb;
Expand All @@ -181,27 +181,39 @@ class SpinOneHalfTriJ1J2HeisenbergSqrPEPS : public ModelEnergySolver<SpinOneHalf
TenElemT psi_ex = contractor.ReplaceNNNSiteTrace(tn, {row, col}, LEFTDOWN_TO_RIGHTUP, HORIZONTAL,
(*split_index_tps)(ld)[config(ru)],
(*split_index_tps)(ru)[config(ld)]);
eb = (-0.25 + ComplexConjugate(psi_ex * inv_psi2) * 0.5);
eb = (-0.25 + ComplexConjugate(psi_ex * inv_psi) * 0.5);
}
if (e_ur.size() != 0) {
e_ur(row, col) = eb;
}
energy_total += eb;
if (col + 2 < lx) contractor.ShiftBTen2Window(tn, RIGHT, row);
}

// J2 contribution on the same row window (left-up to right-down)
for (size_t col = 0; col + 1 < lx; ++col) {
SiteIdx s1{row, col};
SiteIdx s2{row + 1, col + 1};
//Calculate J2 contribution on the same row window (left-up to right-down)
SiteIdx s1{row, col}; //left-top
SiteIdx s2{row + 1, col + 1}; //right-bottom
if (config(s1) == config(s2)) {
energy_j2_total += TenElemT(0.25);
} else {
TenElemT psi_ex = contractor.ReplaceNNNSiteTrace(tn, {row, col}, LEFTUP_TO_RIGHTDOWN, HORIZONTAL,
(*split_index_tps)(s1)[config(s2)],
(*split_index_tps)(s2)[config(s1)]);
energy_j2_total += (-0.25 + ComplexConjugate(psi_ex * inv_psi2) * 0.5);
energy_j2_total += (-0.25 + ComplexConjugate(psi_ex * inv_psi) * 0.5);
}

//Calculate J2 contribution (↘ with sqrt(5) separation)
if (col + 2 < lx) {
s1 = {row + 1, col}; //left-bottom
s2 = {row, col + 2}; //right-top
if (config(s1) == config(s2)) {
energy_j2_total += TenElemT(0.25);
} else {
TenElemT psi_ex = contractor.ReplaceSqrt5DistTwoSiteTrace(tn, {row, col}, LEFTDOWN_TO_RIGHTUP, HORIZONTAL,
(*split_index_tps)(s1)[config(s2)],
(*split_index_tps)(s2)[config(s1)]);
energy_j2_total += (-0.25 + ComplexConjugate(psi_ex * inv_psi) * 0.5);
}
}
if (col + 2 < lx) contractor.ShiftBTen2Window(tn, RIGHT, row);
}
contractor.ShiftBMPSWindow(tn, DOWN);
}
Expand Down
20 changes: 16 additions & 4 deletions tests/integration_tests/integration_test_framework.h
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Expand Up @@ -104,7 +104,10 @@ class IntegrationTestFramework : public MPITest {
MPI_Barrier(comm);

SplitIndexTPST tps(Ly, Lx);
tps.Load(tps_path);
if (rank == hp_numeric::kMPIMasterRank) {
ASSERT_TRUE(tps.Load(tps_path));
}
qlpeps::MPI_Bcast(tps, comm);

auto executor = new VMCPEPSOptimizer<TenElemT, QNT, MCUpdaterT, ModelT>(
*optimize_para, tps, comm, model);
Expand All @@ -129,8 +132,13 @@ class IntegrationTestFramework : public MPITest {
// Common Monte Carlo measurement workflow
template<typename ModelT, typename MCUpdaterT>
void RunMCMeasurement(const ModelT& model) {
MPI_Barrier(comm);

SplitIndexTPST tps(Ly, Lx);
tps.Load(tps_path);
if (rank == hp_numeric::kMPIMasterRank) {
ASSERT_TRUE(tps.Load(tps_path));
}
qlpeps::MPI_Bcast(tps, comm);

auto measure_exe = new MCPEPSMeasurer<TenElemT, QNT, MCUpdaterT, ModelT>(
tps, *measure_para, comm, model);
Expand All @@ -145,7 +153,7 @@ class IntegrationTestFramework : public MPITest {
double Gflops = (end_flop - start_flop) * 1.e-9 / elapsed_time;
std::cout << "Measurement Gflops = " << Gflops / elapsed_time << std::endl;

if (EnableFrameworkEnergyCheck()) {
if (EnableFrameworkEnergyCheck() && rank == hp_numeric::kMPIMasterRank) {
auto [energy, en_err] = measure_exe->OutputEnergy();
(void)en_err;
EXPECT_NEAR(std::real(energy), energy_ed, FrameworkEnergyTolerance());
Expand All @@ -163,7 +171,11 @@ class IntegrationTestFramework : public MPITest {
optimize_para->optimizer_params.base_params.learning_rate = 0.0;

SplitIndexTPST tps(Ly, Lx);
tps.Load(tps_path);
if (rank == hp_numeric::kMPIMasterRank) {
ASSERT_TRUE(tps.Load(tps_path));
}
qlpeps::MPI_Bcast(tps, comm);

auto init_tps = tps;

auto executor = new VMCPEPSOptimizer<TenElemT, QNT, MCUpdaterT, ModelT>(
Expand Down
4 changes: 2 additions & 2 deletions tests/integration_tests/test_triangle_heisenberg.cpp
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Expand Up @@ -93,7 +93,7 @@ class TriangleHeisenbergSystem

void SetUpParameters() override {
model_name = "triangle_heisenberg";
energy_ed = -8.0; // Approximate expected energy for triangle lattice
energy_ed = -5.6726617339; // Approximate expected energy for triangle lattice

optimize_para.emplace(
OptimizerFactory::CreateStochasticReconfiguration(40,
Expand All @@ -104,7 +104,7 @@ class TriangleHeisenbergSystem
Configuration(Ly, Lx,
OccupancyNum({Lx * Ly / 2, Lx * Ly / 2})),
false), // Sz = 0, not warmed up initially
PEPSParams(BMPSTruncateParams<qlten::QLTEN_Double>(6, 12, 1e-15,
PEPSParams(BMPSTruncateParams<qlten::QLTEN_Double>(Dpeps, 2 * Dpeps, 1e-15,
CompressMPSScheme::SVD_COMPRESS,
std::make_optional<double>(1e-14),
std::make_optional<size_t>(10))));
Expand Down
4 changes: 2 additions & 2 deletions tests/integration_tests/test_triangle_j1j2_heisenberg.cpp
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Expand Up @@ -95,7 +95,7 @@ class TriangleJ1J2HeisenbergSystem

void SetUpParameters() override {
model_name = "triangle_j1j2_heisenberg";
energy_ed = -8.5; // Approximate expected energy for triangle J1-J2 lattice
energy_ed = -5.4837150685; // Approximate expected energy for triangle J1-J2 lattice

optimize_para.emplace(
OptimizerFactory::CreateStochasticReconfiguration(40,
Expand All @@ -106,7 +106,7 @@ class TriangleJ1J2HeisenbergSystem
Configuration(Ly, Lx,
OccupancyNum({Lx * Ly / 2, Lx * Ly / 2})),
false), // Sz = 0, not warmed up initially
PEPSParams(BMPSTruncateParams<qlten::QLTEN_Double>(6, 12, 1e-15,
PEPSParams(BMPSTruncateParams<qlten::QLTEN_Double>(Dpeps, 2 * Dpeps, 1e-15,
CompressMPSScheme::SVD_COMPRESS,
std::make_optional<double>(1e-14),
std::make_optional<size_t>(10))));
Expand Down